1-[4-(2-methylsulfanylpropanoyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione

C14H23N3O4S — CID 47031369

IUPAC1-[4-(2-methylsulfanylpropanoyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
SMILESCSC(C)C(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1
InChIInChI=1S/C14H23N3O4S/c1-11(22-2)12(18)15-3-5-16(6-4-15)13(19)14(20)17-7-9-21-10-8-17/h11H,3-10H2,1-2H3
InChIKeyJUFDGCWVPCRESG-UHFFFAOYSA-N
MW329.42 g/mol
LogP-0.73
Rot. Bonds2

About 1-[4-(2-methylsulfanylpropanoyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione

1-[4-(2-methylsulfanylpropanoyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione (PubChem CID 47031369) has the molecular formula C14H23N3O4S and a molecular weight of 329.42 g/mol. Its IUPAC name is 1-[4-(2-methylsulfanylpropanoyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(2-methylsulfanylpropanoyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
PubChem CID47031369
Molecular FormulaC14H23N3O4S
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC Name1-[4-(2-methylsulfanylpropanoyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
SMILESCSC(C)C(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1
InChIInChI=1S/C14H23N3O4S/c1-11(22-2)12(18)15-3-5-16(6-4-15)13(19)14(20)17-7-9-21-10-8-17/h11H,3-10H2,1-2H3
InChIKeyJUFDGCWVPCRESG-UHFFFAOYSA-N
XLogP-0.73
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 5-0.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylsulfanylpropanoyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione?
The IUPAC name of 1-[4-(2-methylsulfanylpropanoyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione (CID 47031369) is 1-[4-(2-methylsulfanylpropanoyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione.
What is the SMILES notation for 1-[4-(2-methylsulfanylpropanoyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione?
The canonical SMILES for 1-[4-(2-methylsulfanylpropanoyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione is CSC(C)C(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1.
What is the InChIKey of 1-[4-(2-methylsulfanylpropanoyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione?
The InChIKey is JUFDGCWVPCRESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4S/c1-11(22-2)12(18)15-3-5-16(6-4-15)13(19)14(20)17-7-9-21-10-8-17/h11H,3-10H2,1-2H3.
What are the key properties of 1-[4-(2-methylsulfanylpropanoyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione?
1-[4-(2-methylsulfanylpropanoyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione has a molecular weight of 329.42 g/mol, XLogP of -0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylsulfanylpropanoyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione is sourced from PubChem (CID 47031369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).